N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide

C32H36F3N3O2 — CID 58956457

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H36F3N3O2/c1-21-9-11-23(12-10-21)31(39)38(18-6-5-17-36)20-25-14-15-26-29(22-7-3-2-4-8-22)37-28-16-13-24(32(33,34)35)19-27(28)30(26)40-25/h2-4,7-13,16,19,25-26,29-30,37H,5-6,14-15,17-18,20,36H2,1H3/t25-,26+,29+,30+/m1/s1
InChIKeyHWDPQGFXYUOYSU-UUHGVMMKSA-N
MW551.65 g/mol
LogP6.90
Rot. Bonds8

About N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide (PubChem CID 58956457) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide
PubChem CID58956457
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H36F3N3O2/c1-21-9-11-23(12-10-21)31(39)38(18-6-5-17-36)20-25-14-15-26-29(22-7-3-2-4-8-22)37-28-16-13-24(32(33,34)35)19-27(28)30(26)40-25/h2-4,7-13,16,19,25-26,29-30,37H,5-6,14-15,17-18,20,36H2,1H3/t25-,26+,29+,30+/m1/s1
InChIKeyHWDPQGFXYUOYSU-UUHGVMMKSA-N
XLogP6.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide (CID 58956457) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CCCCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide?
The InChIKey is HWDPQGFXYUOYSU-UUHGVMMKSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-21-9-11-23(12-10-21)31(39)38(18-6-5-17-36)20-25-14-15-26-29(22-7-3-2-4-8-22)37-28-16-13-24(32(33,34)35)19-27(28)30(26)40-25/h2-4,7-13,16,19,25-26,29-30,37H,5-6,14-15,17-18,20,36H2,1H3/t25-,26+,29+,30+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide has a molecular weight of 551.65 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-4-methylbenzamide is sourced from PubChem (CID 58956457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).